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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V LiCN	¹Σ
1	2	no	CS	¹A^'
1	3	yes	C*V LiNC	¹Σ

	hartrees
Energy at 0K	-100.346298
Energy at 298.15K	-100.345389
HF Energy	-100.346298
Nuclear repulsion energy	27.489863

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2265	2158	3.68
2	Σ	597	569	136.51
3	Π	185	176	42.85
3	Π	185	176	42.85

Atom	x (Å)	y (Å)	z (Å)
Li1	0.000	0.000	-2.084
C2	0.000	0.000	-0.148
N3	0.000	0.000	1.020

	Li1	C2	N3
Li1		1.9355	3.1035
C2	1.9355		1.1680
N3	3.1035	1.1680

All results from a given calculation for LiCN (lithium cyanide)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (C*V LiCN)

Conformer 2 (CS)

Conformer 3 (C*V LiNC)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-100.351161
Energy at 298.15K	-100.350353
HF Energy	-100.351161
Nuclear repulsion energy	28.200314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	2175	2072	172.15
2	Σ	681	649	167.87
3	Π	132	126	38.39
3	Π	132	126	38.39

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Li1	C2	N3	180.000		Li1	N3	C2	0.000
C2	Li1	N3	0.000

Number	Element	Mulliken
1	Li	0.153
2	C	0.296
3	N	-0.449

	x	y	z	Total
	0.000	0.000	-9.525	9.525
CHELPG
AIM
ESP

<r²>	26.263
(<r²>)^1/2	5.125